PC-Compounds ::= { { id { id cid 56642938 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { f, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 23, 9, 20, 19, 26, 18, 20, 7, 18, 36, 15, 10, 11, 15, 10, 12, 27, 14, 28, 14, 29, 16, 17, 18, 30, 31, 21, 32, 22, 33, 20, 24, 23, 34, 23, 35, 25, 37, 26, 38, 39 }, order { single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 15, rtop 8, rbottom 31, parity same, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 79128, 10, -4 }, { 44487, 10, -4 }, { 34782, 10, -4 }, { 87788, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 61808, 10, -4 }, { 75837, 10, -4 }, { 56438, 10, -4 }, { 65098, 10, -4 }, { 93158, 10, -4 }, { 65098, 10, -4 }, { 93158, 10, -4 }, { 65098, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 58512, 10, -4 }, { -31488, 10, -4 }, { -56433, 10, -4 }, { 13512, 10, -4 }, { -46488, 10, -4 }, { 13512, 10, -4 }, { 3512, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { -16488, 10, -4 }, { -16488, 10, -4 }, { -31488, 10, -4 }, { 28512, 10, -4 }, { -26488, 10, -4 }, { -1488, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 18512, 10, -4 }, { -46488, 10, -4 }, { -41488, 10, -4 }, { 43512, 10, -4 }, { 43512, 10, -4 }, { 48512, 10, -4 }, { -4242, 10, -3 }, { -49852, 10, -4 }, { -58512, 10, -4 }, { -13388, 10, -4 }, { -13388, 10, -4 }, { -37688, 10, -4 }, { -29588, 10, -4 }, { 1612, 10, -4 }, { 30412, 10, -4 }, { 30412, 10, -4 }, { 46612, 10, -4 }, { 46612, 10, -4 }, { 16612, 10, -4 }, { -36356, 10, -4 }, { -49204, 10, -4 }, { -64176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 9, 9, 11, 12, 13, 13, 16, 17, 19, 21, 22, 24, 25 }, aid2 { 19, 26, 10, 11, 10, 12, 14, 14, 16, 17, 21, 22, 24, 23, 23, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 52, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B39000000000000000000000000000001200000003060 0000000000000001D000001F00180000000C04E1980E300E80620440A802B9F398029208002420 001A8801660CD80D26B284B51F823B20E4C8110AA98798EE188E00000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-[(E)-[(4-fluorobenzoyl)hydrazono]methyl]phenyl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-furancarboxylic acid [3-[(E)-[[(4-fluorophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]ph enyl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-[(E)-[(4-fluorophenyl)carbonylhydrazinylidene]methyl]ph enyl] furan-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "furan-2-carboxylic acid [3-[(E)-[(4-fluorobenzoyl)hydrazono]methyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H13FN2O4/c20-15-8-6-14(7-9-15)18(23)22-21-12-1 3-3-1-4-16(11-13)26-19(24)17-5-2-10-25-17/h1-12H,(H,22,23)/b21-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LCCZBUPTAWMEEA-CIAFOILYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.08593506" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H13FN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)OC(=O)C2=CC=CO2)C=NNC(=O)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)OC(=O)C2=CC=CO2)/C=N/NC(=O)C3=CC=C(C=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 809, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.08593506" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }